(2Z)-6-benzyl-2-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C20H14BrN3O3S — CID 6511581

IUPAC(2Z)-6-benzyl-2-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCOc1ccc(Br)cc1/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O
InChIInChI=1S/C20H14BrN3O3S/c1-27-16-8-7-14(21)10-13(16)11-17-19(26)24-20(28-17)22-18(25)15(23-24)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3/b17-11-
InChIKeySPSMLZUKNIEBNV-BOPFTXTBSA-N
MW456.32 g/mol
LogP2.42
Rot. Bonds4

About (2Z)-6-benzyl-2-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

(2Z)-6-benzyl-2-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 6511581) has the molecular formula C20H14BrN3O3S and a molecular weight of 456.32 g/mol. Its IUPAC name is (2Z)-6-benzyl-2-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name(2Z)-6-benzyl-2-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID6511581
Molecular FormulaC20H14BrN3O3S
Molecular Weight456.32 g/mol
Exact Mass454.99
IUPAC Name(2Z)-6-benzyl-2-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCOc1ccc(Br)cc1/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O
InChIInChI=1S/C20H14BrN3O3S/c1-27-16-8-7-14(21)10-13(16)11-17-19(26)24-20(28-17)22-18(25)15(23-24)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3/b17-11-
InChIKeySPSMLZUKNIEBNV-BOPFTXTBSA-N
XLogP2.42
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_H(5)', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3730175
6-benzyl-2-[(2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3838511
6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3697742
[4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate
CID 1184338
6-benzyl-2-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3805401
6-[(4-methoxyphenyl)methyl]-2-[(2-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3744865
6-benzyl-2-[(2-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1417462
5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5207569
6-benzyl-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4502505
5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3743345
2-[(2-ethoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4987603
(2Z)-6-[(4-methylphenyl)methyl]-2-[(2-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 2010246

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-benzyl-2-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of (2Z)-6-benzyl-2-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 6511581) is (2Z)-6-benzyl-2-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for (2Z)-6-benzyl-2-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for (2Z)-6-benzyl-2-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is COc1ccc(Br)cc1/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O.
What is the InChIKey of (2Z)-6-benzyl-2-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is SPSMLZUKNIEBNV-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H14BrN3O3S/c1-27-16-8-7-14(21)10-13(16)11-17-19(26)24-20(28-17)22-18(25)15(23-24)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3/b17-11-.
What are the key properties of (2Z)-6-benzyl-2-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
(2Z)-6-benzyl-2-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 456.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-benzyl-2-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 6511581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).